› 4pdz

X-ray diffraction
1.73Å resolution

Crystal Structure of Calcium-loaded S100B bound to SBi4172

Released:
DOI: 10.2210/pdb4pdz/pdb
PDB entry 4pdz coloured by chain, front view.
PDB entry 4pdz coloured by chain, side view.
PDB entry 4pdz coloured by chain, top view.
Source organism: Bos taurus
Primary publication:
Covalent small molecule inhibitors of Ca(2+)-bound S100B.
Cavalier MC, Pierce AD, Wilder PT, Alasady MJ, Hartman KG, Neau DB, Foley TL, Jadhav A, Maloney DJ, Simeonov A, Toth EA, Weber DJ
Biochemistry 53 6628-40 (2014)
PMID: 25268459

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-135973 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Protein S100-B Chains: A, B
Molecule details ›
Chains: A, B
Length: 92 amino acids
Theoretical weight: 10.68 KDa
Source organism: Bos taurus
Expression system: Escherichia coli
UniProt:
  • Canonical: P02638 (Residues: 1-92; Coverage: 100%)
Gene name: S100B
Sequence domains:
Structure domains: EF-hand

Ligands and Environments

2 bound ligands:
Ligand CA 4 x CA
Ligand CTI 1 x CTI
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 24-ID-C
Spacegroup: P21
Unit cell:
a: 34.988Å b: 57.119Å c: 47.998Å
α: 90° β: 110.97° γ: 90°
R-values:
R R work R free
0.23 0.228 0.268
Expression system: Escherichia coli

Quick links

Citations

3 review citations

S100 proteins as therapeutic targets.
Bresnick AR. (2018)
2 more

2 mentions without citation

Covalent small molecule inhibitors of Ca(2+)-bound S100B.
Cavalier et al. (2014)
1 more